CID 4389663

3,4-dimethylphenyl isocyanate

Structural Information

Molecular Formula
C9H9NO
SMILES
CC1=C(C=C(C=C1)N=C=O)C
InChI
InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3
InChIKey
AYCDBMRVKSXYKW-UHFFFAOYSA-N
Compound name
4-isocyanato-1,2-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

704
Patents

147.06842 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 126.7
[M+Na]+ 170.057638 136.3
[M-H]- 146.061144 132.6
[M+NH4]+ 165.102243 149.2
[M+K]+ 186.031578 134.7
[M+H-H2O]+ 130.065680 121.2
[M+HCOO]- 192.066621 154.6
[M+CH3COO]- 206.082271 180.6
[M+Na-2H]- 168.043086 134.6
[M]+ 147.06787142 128.6
[M]- 147.06896858 128.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe